| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2[C@@H](CC(=O)N[C@@H]2N(N1)C3[NH+]=c4ccccc4=[NH+]3)c5c(cccc5F)F |
| Molar mass | 383.15577 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.58808 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.403496 |
| InChI | InChI=1/C20H19F2N5O/c1-10-17-11(18-12(21)5-4-6-13(18)22)9-16(28)25-19(17)27(26-10)20-23-14-7-2-3-8-15(14)24-20/h2-8,11,19-20,23-24,26H,9H2,1H3,(H,25,28)/t11-,19-/m1/s1/f/h25H |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1313.37671 |
| Input SMILES | O=C1N[C@H]2C(=C(NN2C2[NH+]=c3c(=[NH+]2)cccc3)C)[C@@H](C1)c1c(F)cccc1F |
| Number of orbitals | 458 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C20H19F2N5O/c1-10-17-11(18-12(21)5-4-6-13(18)22)9-16(28)25-19(17)27(26-10)20-23-14-7-2-3-8-15(14)24-20/h2-8,11,19-20,23-24,26H,9H2,1H3,(H,25,28)/t11-,19-/m1/s1 |
| Total Energy | -1313.355603 |
| Entropy | 2.445011D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1313.354659 |
| Standard InChI Key | InChIKey=CPRCRTDHSUCWPT-NSPYISDASA-N |
| Final Isomeric SMILES | CC1=C2[C@@H](CC(=O)N[C@@H]2N(N1)C3N[C]4C=CC=C[C]4N3)[C]5[C](F)[CH][CH][CH][C]5F |
| SMILES | O=C1N[C@@H]2[N@@](NC(=C2[C@@H](C1)[C]1[C]([CH][CH][CH][C]1F)F)C)[C@@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]1 |
| Gibbs energy | -1313.427557 |
| Thermal correction to Energy | 0.424603 |
| Thermal correction to Enthalpy | 0.425548 |
| Thermal correction to Gibbs energy | 0.35265 |
